(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C27H23F2N7O2 — CID 174236241

IUPAC(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc2c(-c3c(F)cc(F)c4nn(C)cc34)nn(-c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)O)nc3)c12
InChIInChI=1S/C27H23F2N7O2/c1-14-4-3-5-18-25(23-19-13-33(2)31-24(19)21(29)9-20(23)28)32-36(26(14)18)15-6-7-22(30-10-15)34-11-17-8-16(34)12-35(17)27(37)38/h3-7,9-10,13,16-17H,8,11-12H2,1-2H3,(H,37,38)/t16-,17-/m0/s1
InChIKeyZZSQZPZIHCSLQK-IRXDYDNUSA-N
MW515.52 g/mol
LogP4.50
Rot. Bonds3

About (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 174236241) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID174236241
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc2c(-c3c(F)cc(F)c4nn(C)cc34)nn(-c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)O)nc3)c12
InChIInChI=1S/C27H23F2N7O2/c1-14-4-3-5-18-25(23-19-13-33(2)31-24(19)21(29)9-20(23)28)32-36(26(14)18)15-6-7-22(30-10-15)34-11-17-8-16(34)12-35(17)27(37)38/h3-7,9-10,13,16-17H,8,11-12H2,1-2H3,(H,37,38)/t16-,17-/m0/s1
InChIKeyZZSQZPZIHCSLQK-IRXDYDNUSA-N
XLogP4.50
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 174236241) is (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc2c(-c3c(F)cc(F)c4nn(C)cc34)nn(-c3ccc(N4C[C@@H]5C[C@H]4CN5C(=O)O)nc3)c12.
What is the InChIKey of (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZZSQZPZIHCSLQK-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-14-4-3-5-18-25(23-19-13-33(2)31-24(19)21(29)9-20(23)28)32-36(26(14)18)15-6-7-22(30-10-15)34-11-17-8-16(34)12-35(17)27(37)38/h3-7,9-10,13,16-17H,8,11-12H2,1-2H3,(H,37,38)/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[5-[3-(5,7-difluoro-2-methylindazol-4-yl)-7-methylindazol-1-yl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 174236241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).